N-(2,2-dimethyloxan-4-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 726129
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nccc1)c1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1
• Canonical SMILES: CC1(C)OCCC(C1)NC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-21(2)16-18(10-15-26-21)23-17-8-13-24(14-9-17)19-4-6-20(7-5-19)25-12-3-11-22-25/h3-7,11-12,17-18,23H,8-10,13-16H2,1-2H3
• InChIKey: GSQJWJQRGSYBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.895468
• LogD (pH = 7.4): -0.40256375
• Log P: 2.4692042
• Molar Refractivity: 106.5372 cm^3
• Polarizability: 41.41625 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.02
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6